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IFLAB-ZINC01509860

 MMsINC code: MMs01984946
Type: Neutral
Formula: C22H18N2O4S
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc(OC)cc(OC)c3)ccc1O)cccc2
InChI:   InChI=1/C22H18N2O4S/c1-27-15-9-13(10-16(12-15)28-2)21(26)23-14-7-8-19(25)17(11-14)22-24-18-5-3-4-6-20(18)29-22/h3-12,25H,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=118.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -6.46445  SlogP: 4.9384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184465  Sterimol/B1: 2.12164  Sterimol/B2: 2.48514  Sterimol/B3: 4.08684
  Sterimol/B4: 9.22927  Sterimol/L: 19.7605 
 
 Surface and Volume Properties
  Accessible surface: 677.009  Positive charged surface: 429.627  Negative charged surface: 247.382  Volume: 367.5
  Hydrophobic surface: 558.096  Hydrophilic surface: 118.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.